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Home> Hot Product Listed 4   > 4-Nitrobenzoic acid

4-Nitrobenzoic acid

CAS No.:62-23-7
EINECS(EC#):200-526-2
Molecular Weight:167.12
Molecular Formula:C7H5NO4 (Products with the same molecular formula)
MOL File:62-23-7.mol
Names and Identifiers
Synonyms

p-Nitrobenzoic acid/4-Nitrobenzoic Acid P-Nitrobenzoic acid4-Nitrobenzoic acid

Inchi
InChI=1/C7H5NO4/c9-7(10)5-1-3-6(4-2-5)8(11)12/h1-4H,(H,9,10)
Canonical Smiles
C1=CC(=CC=C1C(=O)O)[N+](=O)[O-]
Properties
Appearance
yellow crystals
Density
1.61
Melting Point
239-242℃
Boiling Point
359.1 °C at 760 mmHg
Flash Point
166.5 °C
Water
<0.1 g/100 mL at 26 ºC
Solubilities
<0.1 g/100 mL at 26 °C in water
Color/Form
Monoclinic leaf from water crystallization
Monoclinic leaflets, plates from benzene crystallization
Colorless crystals
Yellow-white crystals
Stability
Stable. Combustible. Incompatible with strong oxidizing agents, cyanides, strong bases.
HS Code
29163900
Spectral properties
MAX ABSORPTION (ALCOHOL): 258 NM (LOG E= 4.08); 294 NM SHOULDER (LOG E= 3.40)
SADTLER REFERENCE NUMBER: 1826 (IR, PRISM)
Intense mass spectral peaks at 65 m/z, 121 m/z, and 167 m/z
IR: 8203 (Sadtler Research Laboratories IR Grating Collection)
UV: 513 (Sadtler Research Laboratories Spectral Collection)
1H NMR: 17047 (Sadtler Research Laboratories Spectral Collection)
MASS: 6402 (NIST/EPA/MSDC Mass Spectral Database, 1990 version)
Safety and Handling
Hazard Codes
Xn:Harmful
Risk Statements
R22
Safety Statements
S24/25
Safety

Moderately toxic by ingestion, intravenous, parenteral, and intraperitoneal routes. An eye irritant. Mutation data reported. When heated to decomposition it emits toxic fumes of NOx. See also?Nitro compounds of aromatic hydrocarbons.
Hazard Codes:?Xn
Risk Statements: 22-41
R22:Harmful if swallowed.?
R41:Risk of serious damage to the eyes.
Safety Statements: 26-39-24/25
S26: In case of contact with eyes, rinse immediately with plenty of water and seek medical advice.?
S39:Wear eye / face protection.?
S24/25:Avoid contact with skin and eyes.
WGK Germany: 1
RTECS: DH5075000
HS Code: 29163900

Transport
25kgs
Fire Potential
Combustible
Reactivities and Incompatibilities
Mixtures of the acid with potassium hydroxide (1:2 mol) readly deflagrated, ... .
Specification

? p-Nitrobenzoic acid , with CAS number of 62-23-7, can be called p-Nitrobenzenecarboxylic acid ;?Nitrodracylic acid ; p-Carboxynitrobenzene? ; 4-Nitrobenzoic acid ; Benzoicacid, p-nitro- . It is a?light yellow crystalline powder.

Octanol/Water Partition Coefficient
log Kow = 1.89
Report

Reported in EPA TSCA Inventory. EPA Genetic Toxicology Program.

Disposal Methods
SRP: The most favorable course of action is to use an alternative chemical product with less inherent propensity for occupational exposure or environmental contamination. Recycle any unused portion of the material for its approved use or return it to the manufacturer or supplier. Ultimate disposal of the chemical must consider: the material's impact on air quality; potential migration in soil or water; effects on animal, aquatic, and plant life; and conformance with environmental and public health regulations.
Reach Info
This substance has been officially registered by enterprises.
ECHA (EU chemicals Management Agency) published the completed registration file as follows:
Completed registration file:
Registered as ubmitted Total tonnage band  
INTERMEDIATE INDIVIDUAL INTERMEDIATE_USE_ONLY view >
INTERMEDIATE JOINT INTERMEDIATE_USE_ONLY view >
Registered companies:
Registrant / Supplier details Latest dossier received
Chemical Inspection & Regulation Service Limited 2012
AllessaProduktion GmbH 2017
BASF SE 2013
more >
MSDS

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SAFETY DATA SHEETS

According to Globally Harmonized System of Classification and Labelling of Chemicals (GHS) - Sixth revised edition

Version: 1.0

Creation Date: Aug 12, 2017

Revision Date: Aug 12, 2017

1.Identification

1.1 GHS Product identifier

Product name 4-nitrobenzoic acid

1.2 Other means of identification

Product number -
Other names p-Nitrobenzoic acid

1.3 Recommended use of the chemical and restrictions on use

Identified uses For industry use only.
Uses advised against no data available

1.4 Supplier's details

Company WWW.GuideChem.COM
Address 8F, Block C, No.3 Building, Zijin Plaza, No.701, Gudun Road, Hangzhou, Zhejiang 310030, China
Telephone +86-571-89739798
Fax 86(21)54365166

1.5 Emergency phone number

Emergency phone number +86-571-89739798
Service hours Monday to Friday, 9am-5pm (Standard time zone: UTC/GMT +8 hours).

2.Hazard identification

2.1 Classification of the substance or mixture

Acute toxicity - Oral, Category 4

Eye irritation, Category 2

2.2 GHS label elements, including precautionary statements

Pictogram(s)
Signal word

Warning

Hazard statement(s)

H302 Harmful if swallowed

H319 Causes serious eye irritation

Precautionary statement(s)
Prevention

P264 Wash ... thoroughly after handling.

P270 Do not eat, drink or smoke when using this product.

P280 Wear protective gloves/protective clothing/eye protection/face protection.

Response

P301+P312 IF SWALLOWED: Call a POISON CENTER/doctor/\u2026if you feel unwell.

P330 Rinse mouth.

P305+P351+P338 IF IN EYES: Rinse cautiously with water for several minutes. Remove contact lenses, if present and easy to do. Continue rinsing.

P337+P313 If eye irritation persists: Get medical advice/attention.

Storage

none

Disposal

P501 Dispose of contents/container to ...

2.3 Other hazards which do not result in classification

none

3.Composition/information on ingredients

3.1 Substances

Chemical name Common names and synonyms CAS number EC number Concentration
4-nitrobenzoic acid 4-nitrobenzoic acid 62-23-7 none 100%

4.First-aid measures

4.1 Description of necessary first-aid measures

General advice

Consult a physician. Show this safety data sheet to the doctor in attendance.

If inhaled

Fresh air, rest.

In case of skin contact

Remove contaminated clothes. Rinse and then wash skin with water and soap.

In case of eye contact

Rinse with plenty of water (remove contact lenses if easily possible).

If swallowed

Rinse mouth. Refer for medical attention .

4.2 Most important symptoms/effects, acute and delayed

SYMPTOMS: Symptoms of exposure to this compound include irritation of the skin, eyes, mucous membranes and upper respiratory tract. ACUTE/CHRONIC HAZARDS: This compound may be harmful by inhalation, ingestion or skin absorption. It is an irritant of the skin, eyes, mucous membranes and upper respiratory tract. When heated to decomposition it emits toxic fumes of carbon monoxide, carbon dioxide and nitrogen oxides.

4.3 Indication of immediate medical attention and special treatment needed, if necessary

/SRP:/ Immediate first aid: Ensure that adequate decontamination has been carried out. If patient is not breathing, start artificial respiration, preferably with a demand valve resuscitator, bag-valve-mask device, or pocket mask, as trained. Perform CPR if necessary. Immediately flush contaminated eyes with gently flowing water. Do not induce vomiting. If vomiting occurs, lean patient forward or place on the left side (head-down position, if possible) to maintain an open airway and prevent aspiration. Keep patient quiet and maintain normal body temperature. Obtain medical attention. /Poisons A and B/

5.Fire-fighting measures

5.1 Extinguishing media

Suitable extinguishing media

Fires involving this material can be controlled with a dry chemical, carbon dioxide or Halon extinguisher. A water spray may also be used.

5.2 Specific hazards arising from the chemical

This chemical is combustible.

5.3 Special protective actions for fire-fighters

Wear self-contained breathing apparatus for firefighting if necessary.

6.Accidental release measures

6.1 Personal precautions, protective equipment and emergency procedures

Use personal protective equipment. Avoid dust formation. Avoid breathing vapours, mist or gas. Ensure adequate ventilation. Evacuate personnel to safe areas. Avoid breathing dust. For personal protection see section 8.

6.2 Environmental precautions

Personal protection: particulate filter respirator adapted to the airborne concentration of the substance. Sweep spilled substance into covered containers.

6.3 Methods and materials for containment and cleaning up

Pick up and arrange disposal. Sweep up and shovel. Keep in suitable, closed containers for disposal.

7.Handling and storage

7.1 Precautions for safe handling

Avoid contact with skin and eyes. Avoid formation of dust and aerosols. Avoid exposure - obtain special instructions before use.Provide appropriate exhaust ventilation at places where dust is formed. For precautions see section 2.2.

7.2 Conditions for safe storage, including any incompatibilities

Separated from strong oxidants, bases and strong reducing agents.

8.Exposure controls/personal protection

8.1 Control parameters

Occupational Exposure limit values

no data available

Biological limit values

no data available

8.2 Appropriate engineering controls

Handle in accordance with good industrial hygiene and safety practice. Wash hands before breaks and at the end of workday.

8.3 Individual protection measures, such as personal protective equipment (PPE)

Eye/face protection

Safety glasses with side-shields conforming to EN166. Use equipment for eye protection tested and approved under appropriate government standards such as NIOSH (US) or EN 166(EU).

Skin protection

Wear impervious clothing. The type of protective equipment must be selected according to the concentration and amount of the dangerous substance at the specific workplace. Handle with gloves. Gloves must be inspected prior to use. Use proper glove removal technique(without touching glove's outer surface) to avoid skin contact with this product. Dispose of contaminated gloves after use in accordance with applicable laws and good laboratory practices. Wash and dry hands. The selected protective gloves have to satisfy the specifications of EU Directive 89/686/EEC and the standard EN 374 derived from it.

Respiratory protection

Wear dust mask when handling large quantities.

Thermal hazards

no data available

9.Physical and chemical properties

Physical state yellow crystals
Colour Monoclinic leaf from water crystallization
Odour no data available
Melting point/ freezing point -33\u00b0C(lit.)
Boiling point or initial boiling point and boiling range 96\u00b0C/10mmHg(lit.)
Flammability Combustible. Gives off irritating or toxic fumes (or gases) in a fire.
Lower and upper explosion limit / flammability limit no data available
Flash point 237\u00b0C
Auto-ignition temperature 300\u00b0C
Decomposition temperature 350\u00b0C
pH pH = 2.80
Kinematic viscosity no data available
Solubility less than 1 mg/mL at 26.11\u00b0C
Partition coefficient n-octanol/water (log value) log Kow = 1.89
Vapour pressure 2.53X10-6 mm Hg at 25\u00b0C (est)
Density and/or relative density 1.61
Relative vapour density no data available
Particle characteristics no data available

10.Stability and reactivity

10.1 Reactivity

no data available

10.2 Chemical stability

Stable under recommended storage conditions.

10.3 Possibility of hazardous reactions

CombustibleDust explosion possible if in powder or granular form, mixed with air. If dry, it can be charged electrostatically by swirling, pneumatic transport, pouring, etc.P-NITROBENZOIC ACID is incompatible with strong oxidizers. It is also incompatible with strong bases (potassium hydroxide). It may react with cyanides.

10.4 Conditions to avoid

no data available

10.5 Incompatible materials

Mixtures of the acid with potassium hydroxide (1:2 mol) readly deflagrated, ... .

10.6 Hazardous decomposition products

When heat to decomposition it emits toxic fumes of /nitrogen oxides/.

11.Toxicological information

Acute toxicity

  • Oral: no data available
  • Inhalation: no data available
  • Dermal: no data available

Skin corrosion/irritation

no data available

Serious eye damage/irritation

no data available

Respiratory or skin sensitization

no data available

Germ cell mutagenicity

no data available

Carcinogenicity

no data available

Reproductive toxicity

no data available

STOT-single exposure

no data available

STOT-repeated exposure

no data available

Aspiration hazard

no data available

12.Ecological information

12.1 Toxicity

  • Toxicity to fish: LC50 Brachydanio rerio (Zebrafish) >500 mg/L/48-hr; static bioassay (OECD guideline 203)
  • Toxicity to daphnia and other aquatic invertebrates: no data available
  • Toxicity to algae: no data available
  • Toxicity to microorganisms: no data available

12.2 Persistence and degradability

AEROBIC: Decomposition of nitrobenzoic acid took greater than 64 days by a soil microflora innoculum in mineral salts medium(1). After 180 minutes, little oxygen consumption by phenol adapted biological cultures occurred with 4-nitrobenzoic acid(2). The amounts of oxygen consumed after the 180 minute test time are 55 uL (endogenous), 64 uL (cells plus 100 mg/L 3-nitrobenzoic acid), and 346 uL (cells plus phenol - after 90 minutes) which results in a ratio of only 1.2 endogenous to 4-nitrobenzoic acid oxygen consumption(2). In a 2 week Japanese MITI test using 100 mg/L 4-nitrobenzoic acid and 30 mg/L sludge, 4-nitrobenzoic had a theoretical BOD of 62%(3). 4-Nitrobenzene reached 50.2% of its BOD in river water collected from Songhua River, China after 5 days. The river water samples contained about 8.0 mg/L dissolved oxygen, 800-3000/mL bacteria counts, pH 6.8-7.0, and temperatures of 15-20\u00b0C(4).

12.3 Bioaccumulative potential

An estimated BCF of 3.2 was calculated for 4-nitrobenzoic acid(SRC), using a log Kow of 1.89(1) and a regression-derived equation(2). According to a classification scheme(3), this BCF suggests the potential for bioconcentration in aquatic organisms is low(SRC).

12.4 Mobility in soil

The Koc of 4-nitrobenzoic acid is estimated as 250(SRC), using a log Kow of 1.89(1) and a regression-derived equation(2). According to a classification scheme(3), this estimated Koc value suggests that 4-nitrobenzoic acid is expected to have moderate mobility in soil. The pKa of 4-nitrobenzoic acid is 3.44(4), indicating that this compound will exist almost entirely in the anion form in the environment and anions generally do not adsorb more strongly to soils containing organic carbon and clay than their neutral counterparts(5).

12.5 Other adverse effects

no data available

13.Disposal considerations

13.1 Disposal methods

Product

The material can be disposed of by removal to a licensed chemical destruction plant or by controlled incineration with flue gas scrubbing. Do not contaminate water, foodstuffs, feed or seed by storage or disposal. Do not discharge to sewer systems.

Contaminated packaging

Containers can be triply rinsed (or equivalent) and offered for recycling or reconditioning. Alternatively, the packaging can be punctured to make it unusable for other purposes and then be disposed of in a sanitary landfill. Controlled incineration with flue gas scrubbing is possible for combustible packaging materials.

14.Transport information

14.1 UN Number

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.2 UN Proper Shipping Name

ADR/RID: unknown
IMDG: unknown
IATA: unknown

14.3 Transport hazard class(es)

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.4 Packing group, if applicable

ADR/RID: Not dangerous goods. IMDG: Not dangerous goods. IATA: Not dangerous goods.

14.5 Environmental hazards

ADR/RID: no IMDG: no IATA: no

14.6 Special precautions for user

no data available

14.7 Transport in bulk according to Annex II of MARPOL 73/78 and the IBC Code

no data available

15.Regulatory information

15.1 Safety, health and environmental regulations specific for the product in question

Chemical name Common names and synonyms CAS number EC number
4-nitrobenzoic acid 4-nitrobenzoic acid 62-23-7 none
European Inventory of Existing Commercial Chemical Substances (EINECS) Listed.
EC Inventory Listed.
United States Toxic Substances Control Act (TSCA) Inventory Listed.
China Catalog of Hazardous chemicals 2015 Not Listed.
New Zealand Inventory of Chemicals (NZIoC) Listed.
Philippines Inventory of Chemicals and Chemical Substances (PICCS) Listed.
Vietnam National Chemical Inventory Not Listed.
Chinese Chemical Inventory of Existing Chemical Substances (China IECSC) Listed.

16.Other information

Information on revision

Creation Date Aug 12, 2017
Revision Date Aug 12, 2017

Abbreviations and acronyms

  • CAS: Chemical Abstracts Service
  • ADR: European Agreement concerning the International Carriage of Dangerous Goods by Road
  • RID: Regulation concerning the International Carriage of Dangerous Goods by Rail
  • IMDG: International Maritime Dangerous Goods
  • IATA: International Air Transportation Association
  • TWA: Time Weighted Average
  • STEL: Short term exposure limit
  • LC50: Lethal Concentration 50%
  • LD50: Lethal Dose 50%
  • EC50: Effective Concentration 50%

References

  • IPCS - The International Chemical Safety Cards (ICSC), website: http://www.ilo.org/dyn/icsc/showcard.home
  • HSDB - Hazardous Substances Data Bank, website: https://toxnet.nlm.nih.gov/newtoxnet/hsdb.htm
  • IARC - International Agency for Research on Cancer, website: http://www.iarc.fr/
  • eChemPortal - The Global Portal to Information on Chemical Substances by OECD, website: http://www.echemportal.org/echemportal/index?pageID=0&request_locale=en
  • CAMEO Chemicals, website: http://cameochemicals.noaa.gov/search/simple
  • ChemIDplus, website: http://chem.sis.nlm.nih.gov/chemidplus/chemidlite.jsp
  • ERG - Emergency Response Guidebook by U.S. Department of Transportation, website: http://www.phmsa.dot.gov/hazmat/library/erg
  • Germany GESTIS-database on hazard substance, website: http://www.dguv.de/ifa/gestis/gestis-stoffdatenbank/index-2.jsp
  • ECHA - European Chemicals Agency, website: https://echa.europa.eu/

Disclaimer: The above information is believed to be correct but does not purport to be all inclusive and shall be used only as a guide. The information in this document is based on the present state of our knowledge and is applicable to the product with regard to appropriate safety precautions. It does not represent any guarantee of the properties of the product. We as supplier shall not be held liable for any damage resulting from handling or from contact with the above product.

Precursor and Product
Computational chemical data

Molecular Weight:167.1189 [g/mol]
Molecular Formula:C7H5NO4
XLogP3:1.9
H-Bond Donor:1
H-Bond Acceptor:4
Rotatable Bond Count:1
Exact Mass:167.021858
MonoIsotopic Mass:167.021858
Topological Polar Surface Area:83.1
Heavy Atom Count:12
Formal Charge:0
Complexity:190
Isotope Atom Count:0
Defined Atom Stereocenter Count:0
Undefined Atom Stereocenter Count:0
Defined Bond Stereocenter Count:0
Undefined Bond Stereocenter Count:0
Covalently-Bonded Unit Count:1
Feature 3D Acceptor Count:4
Feature 3D Anion Count:2
Feature 3D Ring Count:1
Effective Rotor Count:2
Conformer Sampling RMSD:0.6
CID Conformer Count:2

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